O-ethyl 2-methyldecanethioate

C13H26OS — CID 154148203

IUPACO-ethyl 2-methyldecanethioate
SMILESCCCCCCCCC(C)C(=S)OCC
InChIInChI=1S/C13H26OS/c1-4-6-7-8-9-10-11-12(3)13(15)14-5-2/h12H,4-11H2,1-3H3
InChIKeyQMEDFGANBOVLEE-UHFFFAOYSA-N
MW230.42 g/mol
LogP4.74
Rot. Bonds9

About O-ethyl 2-methyldecanethioate

O-ethyl 2-methyldecanethioate (PubChem CID 154148203) has the molecular formula C13H26OS and a molecular weight of 230.42 g/mol. Its IUPAC name is O-ethyl 2-methyldecanethioate.

Molecular Properties

Compound NameO-ethyl 2-methyldecanethioate
PubChem CID154148203
Molecular FormulaC13H26OS
Molecular Weight230.42 g/mol
Exact Mass230.17
IUPAC NameO-ethyl 2-methyldecanethioate
SMILESCCCCCCCCC(C)C(=S)OCC
InChIInChI=1S/C13H26OS/c1-4-6-7-8-9-10-11-12(3)13(15)14-5-2/h12H,4-11H2,1-3H3
InChIKeyQMEDFGANBOVLEE-UHFFFAOYSA-N
XLogP4.74
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.42
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

O-(2,3-dihydroxypropyl) 2-methyldodecanethioate
CID 88784146
2-methylicosanethioamide
CID 23451986
acetic acid;ethyl 2-methyldecanoate
CID 175237590
ethyl 2-(2-methylpropylamino)nonanoate
CID 55224125
2-methyloctanoyl 2-methyloctaneperoxoate
CID 71367675
O-[bis(2,10-dimethylundecanethioyloxy)-octylstannyl] 2,10-dimethylundecanethioate
CID 139676871
ethyl 2-methylhexanoate
CID 12714009
methyl (2R)-2-methyltetradecanoate
CID 163045577
methyl (2R)-2-methylnonanoate
CID 12525305
methyl (2S)-2-methylnonanoate
CID 12525304
ethyl 2-dodecyltetradecanoate
CID 125289764
ethyl 2-hexyloctanoate
CID 18373010

Frequently Asked Questions

What is the IUPAC name of O-ethyl 2-methyldecanethioate?
The IUPAC name of O-ethyl 2-methyldecanethioate (CID 154148203) is O-ethyl 2-methyldecanethioate.
What is the SMILES notation for O-ethyl 2-methyldecanethioate?
The canonical SMILES for O-ethyl 2-methyldecanethioate is CCCCCCCCC(C)C(=S)OCC.
What is the InChIKey of O-ethyl 2-methyldecanethioate?
The InChIKey is QMEDFGANBOVLEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26OS/c1-4-6-7-8-9-10-11-12(3)13(15)14-5-2/h12H,4-11H2,1-3H3.
What are the key properties of O-ethyl 2-methyldecanethioate?
O-ethyl 2-methyldecanethioate has a molecular weight of 230.42 g/mol, XLogP of 4.74, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for O-ethyl 2-methyldecanethioate is sourced from PubChem (CID 154148203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).